N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline

C28H31N4S2+ — CID 58659779

About N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline

N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline (PubChem CID 58659779) has the molecular formula C28H31N4S2+ and a molecular weight of 487.72 g/mol. Its IUPAC name is N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline
• PubChem CID: 58659779
• Molecular Formula: C28H31N4S2+
• Molecular Weight: 487.72 g/mol
• Exact Mass: 487.20
• IUPAC Name: N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline
• SMILES: CCN(CC)c1ccc(-c2sc3ccccc3[n+]2CC)c(/N=c2\sc3ccccc3n2CC)c1
• InChI: InChI=1S/C28H31N4S2/c1-5-30(6-2)20-17-18-21(27-31(7-3)23-13-9-11-15-25(23)33-27)22(19-20)29-28-32(8-4)24-14-10-12-16-26(24)34-28/h9-19H,5-8H2,1-4H3/q+1
• InChIKey: QMIFASRRBKICSG-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 24.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.72
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline?

The IUPAC name of N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline (CID 58659779) is N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline.

What is the SMILES notation for N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline?

The canonical SMILES for N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline is CCN(CC)c1ccc(-c2sc3ccccc3[n+]2CC)c(/N=c2\sc3ccccc3n2CC)c1.

What is the InChIKey of N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline?

The InChIKey is QMIFASRRBKICSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N4S2/c1-5-30(6-2)20-17-18-21(27-31(7-3)23-13-9-11-15-25(23)33-27)22(19-20)29-28-32(8-4)24-14-10-12-16-26(24)34-28/h9-19H,5-8H2,1-4H3/q+1.

What are the key properties of N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline?

N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline has a molecular weight of 487.72 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline is sourced from PubChem (CID 58659779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).